PC-Compounds ::= { { id { id cid 72281 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 22 }, aid2 { 7, 12, 11, 15, 31, 21, 22, 17, 32, 19, 33, 8, 9, 23, 11, 24, 25, 13, 14, 11, 12, 15, 16, 17, 26, 20, 27, 18, 19, 28, 21, 19, 29, 21, 30, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 23, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 60682, 10, -4 }, { 60682, 10, -4 }, { 43198, 10, -4 }, { 103984, 10, -4 }, { 86663, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 78003, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 86663, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 112644, 10, -4 }, { 69343, 10, -4 }, { 75449, 10, -4 }, { 71463, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 100693, 10, -4 }, { 37865, 10, -4 }, { 81294, 10, -4 }, { 2, 10, 0 }, { 115744, 10, -4 }, { 118013, 10, -4 }, { 109544, 10, -4 } }, y { { -2704, 10, -4 }, { 27296, 10, -4 }, { 27642, 10, -4 }, { -17704, 10, -4 }, { -27704, 10, -4 }, { -2945, 10, -4 }, { 2296, 10, -4 }, { 12296, 10, -4 }, { -2704, 10, -4 }, { 12296, 10, -4 }, { 17296, 10, -4 }, { 2296, 10, -4 }, { -12704, 10, -4 }, { 2296, 10, -4 }, { 17643, 10, -4 }, { -3051, 10, -4 }, { -17704, 10, -4 }, { 12504, 10, -4 }, { 2088, 10, -4 }, { -2704, 10, -4 }, { -12704, 10, -4 }, { -12704, 10, -4 }, { -3904, 10, -4 }, { 1122, 10, -3 }, { 18122, 10, -4 }, { -15804, 10, -4 }, { 8496, 10, -4 }, { -925, 10, -3 }, { 15625, 10, -4 }, { 396, 10, -4 }, { 30804, 10, -4 }, { -30804, 10, -4 }, { 134, 10, -4 }, { -18073, 10, -4 }, { -9604, 10, -4 }, { -7335, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 10, 10, 12, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 9, 13, 14, 12, 15, 16, 17, 20, 18, 19, 21, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 413, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C14A098023206800006008802A05200000208002420 000888010688C80D273686351A827963A5E0150BB907C8ECFCCE20000108000840004000021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4 -one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihyd ro-2H-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2, 3-dihydrochromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihyd rochromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3 -dihydrochromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4 -one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16- 11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIONOLUJZLIMTK-AWEZNQCLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "302.07903816" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H14O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "302.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 962, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "302.07903816" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }